(2S)-2-amino-2-(cyclopropylmethyl)-4-[3-methoxy-4-(7-methyloctoxy)phenyl]butan-1-ol

C24H41NO3 — CID 67606205

IUPAC(2S)-2-amino-2-(cyclopropylmethyl)-4-[3-methoxy-4-(7-methyloctoxy)phenyl]butan-1-ol
SMILESCOc1cc(CC[C@@](N)(CO)CC2CC2)ccc1OCCCCCCC(C)C
InChIInChI=1S/C24H41NO3/c1-19(2)8-6-4-5-7-15-28-22-12-11-20(16-23(22)27-3)13-14-24(25,18-26)17-21-9-10-21/h11-12,16,19,21,26H,4-10,13-15,17-18,25H2,1-3H3/t24-/m0/s1
InChIKeyTVTDCNMYHIVQEQ-DEOSSOPVSA-N
MW391.60 g/mol
LogP5.10
Rot. Bonds15

About (2S)-2-amino-2-(cyclopropylmethyl)-4-[3-methoxy-4-(7-methyloctoxy)phenyl]butan-1-ol

(2S)-2-amino-2-(cyclopropylmethyl)-4-[3-methoxy-4-(7-methyloctoxy)phenyl]butan-1-ol (PubChem CID 67606205) has the molecular formula C24H41NO3 and a molecular weight of 391.60 g/mol. Its IUPAC name is (2S)-2-amino-2-(cyclopropylmethyl)-4-[3-methoxy-4-(7-methyloctoxy)phenyl]butan-1-ol.

Molecular Properties

Compound Name(2S)-2-amino-2-(cyclopropylmethyl)-4-[3-methoxy-4-(7-methyloctoxy)phenyl]butan-1-ol
PubChem CID67606205
Molecular FormulaC24H41NO3
Molecular Weight391.60 g/mol
Exact Mass391.31
IUPAC Name(2S)-2-amino-2-(cyclopropylmethyl)-4-[3-methoxy-4-(7-methyloctoxy)phenyl]butan-1-ol
SMILESCOc1cc(CC[C@@](N)(CO)CC2CC2)ccc1OCCCCCCC(C)C
InChIInChI=1S/C24H41NO3/c1-19(2)8-6-4-5-7-15-28-22-12-11-20(16-23(22)27-3)13-14-24(25,18-26)17-21-9-10-21/h11-12,16,19,21,26H,4-10,13-15,17-18,25H2,1-3H3/t24-/m0/s1
InChIKeyTVTDCNMYHIVQEQ-DEOSSOPVSA-N
XLogP5.10
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.60
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S)-2-amino-2-(cyclopropylmethyl)-4-[3-methoxy-4-(7-methyloctoxy)phenyl]butan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-2-(cyclopropylmethyl)-4-[3-methoxy-4-(5-methylhexoxy)phenyl]butan-1-ol
CID 67608435
2-amino-2-(cyclobutylmethyl)-4-[3-methoxy-4-(8-methylnonoxy)phenyl]butan-1-ol
CID 67608990
2-amino-2-(cyclobutylmethyl)-4-[3-methoxy-4-(5-methylhexoxy)phenyl]butan-1-ol
CID 67606375
(2S)-2-amino-2-(cyclopropylmethyl)-4-[4-(3,7-dimethyloctoxy)-3-methoxyphenyl]butan-1-ol
CID 67607377
2-amino-2-(cyclopropylmethyl)-4-[4-(2,6-dimethylheptoxy)-3-methoxyphenyl]butan-1-ol
CID 67606722
5-[3-amino-3-(cyclopropylmethyl)-4-hydroxybutyl]-2-(7-methyloctoxy)phenol
CID 67606667
2-amino-2-[2-[4-(5,9-dimethyldecoxy)-3-methoxyphenyl]ethyl]-4-methylpentan-1-ol
CID 67606707
(2S)-2-amino-2-[2-[3-methoxy-4-(9-methyldecoxy)phenyl]ethyl]-3-methylbutan-1-ol
CID 67606839
(2S)-2-amino-2-(cyclobutylmethyl)-4-[2-methoxy-4-(8-methylnonoxy)phenyl]butan-1-ol
CID 67606683
2-amino-2-[2-[4-(3,7-dimethyloctoxy)-3-methoxyphenyl]ethyl]-4-methylpentan-1-ol
CID 67608062
2-amino-2-(cyclobutylmethyl)-4-[2-methoxy-4-(5-methylhexoxy)phenyl]butan-1-ol
CID 67608514
5-[(3S)-3-amino-3-(hydroxymethyl)hexyl]-2-(6-methylheptoxy)phenol
CID 67606781

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-(cyclopropylmethyl)-4-[3-methoxy-4-(7-methyloctoxy)phenyl]butan-1-ol?
The IUPAC name of (2S)-2-amino-2-(cyclopropylmethyl)-4-[3-methoxy-4-(7-methyloctoxy)phenyl]butan-1-ol (CID 67606205) is (2S)-2-amino-2-(cyclopropylmethyl)-4-[3-methoxy-4-(7-methyloctoxy)phenyl]butan-1-ol.
What is the SMILES notation for (2S)-2-amino-2-(cyclopropylmethyl)-4-[3-methoxy-4-(7-methyloctoxy)phenyl]butan-1-ol?
The canonical SMILES for (2S)-2-amino-2-(cyclopropylmethyl)-4-[3-methoxy-4-(7-methyloctoxy)phenyl]butan-1-ol is COc1cc(CC[C@@](N)(CO)CC2CC2)ccc1OCCCCCCC(C)C.
What is the InChIKey of (2S)-2-amino-2-(cyclopropylmethyl)-4-[3-methoxy-4-(7-methyloctoxy)phenyl]butan-1-ol?
The InChIKey is TVTDCNMYHIVQEQ-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H41NO3/c1-19(2)8-6-4-5-7-15-28-22-12-11-20(16-23(22)27-3)13-14-24(25,18-26)17-21-9-10-21/h11-12,16,19,21,26H,4-10,13-15,17-18,25H2,1-3H3/t24-/m0/s1.
What are the key properties of (2S)-2-amino-2-(cyclopropylmethyl)-4-[3-methoxy-4-(7-methyloctoxy)phenyl]butan-1-ol?
(2S)-2-amino-2-(cyclopropylmethyl)-4-[3-methoxy-4-(7-methyloctoxy)phenyl]butan-1-ol has a molecular weight of 391.60 g/mol, XLogP of 5.10, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-2-(cyclopropylmethyl)-4-[3-methoxy-4-(7-methyloctoxy)phenyl]butan-1-ol is sourced from PubChem (CID 67606205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).